N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide

C23H20BrF4N5O2S — CID 139563880

IUPACN-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrF4N5O2S/c1-13-2-7-20(33(13)36(35)17-5-3-16(25)4-6-17)21(34)30-9-14-8-19(29-12-18(14)24)15-10-31-22(32-11-15)23(26,27)28/h3-6,8,10-13,20H,2,7,9H2,1H3,(H,30,34)
InChIKeyAIQHXGZOZYEMSM-UHFFFAOYSA-N
MW586.41 g/mol
LogP4.65
Rot. Bonds6

About N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide

N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 139563880) has the molecular formula C23H20BrF4N5O2S and a molecular weight of 586.41 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide
PubChem CID139563880
Molecular FormulaC23H20BrF4N5O2S
Molecular Weight586.41 g/mol
Exact Mass585.05
IUPAC NameN-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrF4N5O2S/c1-13-2-7-20(33(13)36(35)17-5-3-16(25)4-6-17)21(34)30-9-14-8-19(29-12-18(14)24)15-10-31-22(32-11-15)23(26,27)28/h3-6,8,10-13,20H,2,7,9H2,1H3,(H,30,34)
InChIKeyAIQHXGZOZYEMSM-UHFFFAOYSA-N
XLogP4.65
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide (CID 139563880) is N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide is CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is AIQHXGZOZYEMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF4N5O2S/c1-13-2-7-20(33(13)36(35)17-5-3-16(25)4-6-17)21(34)30-9-14-8-19(29-12-18(14)24)15-10-31-22(32-11-15)23(26,27)28/h3-6,8,10-13,20H,2,7,9H2,1H3,(H,30,34).
What are the key properties of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide?
N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 586.41 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139563880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).